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Ethyl 2,4-dichlorobenzoate - Compound Summary (CID 42026)

Depositor-Supplied Synonyms: (Total: 5)
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Ethyl 2,4-dichlorobenzoate
ETHYL-2,4-DICHLOROBENZOATE
ZINC00163343
Benzoic acid, 2,4-dichloro-, ethyl ester
56882-52-1


Properties Computed from Structure:
Molecular Weight219.06462 [g/mol]
Molecular FormulaC9H8Cl2O2
XLogP33.8
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count3
Exact Mass217.990135
MonoIsotopic Mass217.990135
Topological Polar Surface Area26.3
Heavy Atom Count13
Formal Charge0
Complexity185
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: ethyl 2,4-dichlorobenzoate
Canonical SMILES: CCOC(=O)C1=C(C=C(C=C1)Cl)Cl
InChI: InChI=1S/C9H8Cl2O2/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3
InChIKey: ZBBGAUHWTZKKQQ-UHFFFAOYSA-N


Compound Information:
CID 42026   
Create Date: 2005-03-28


Similar Compounds: 435 Links
Similar Conformers: 3354 Links    View Conformers


Substance Information:
Substances: 7 Links

Category: [for same structure substances]
Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID 8177411 - External ID: 42026

Physical Properties: 2 Links
   ChemExper Chemical Directory ( 1 )
   NIST ( 1 )
SID 10433659 - External ID: 2294878241

Substance Vendors: 3 Links
   ChemExper Chemical Directory ( 1 )
   ChemSpider ( 1 )
SID 34707593 - External ID: 38327
   ZINC ( 1 )
SID 12038609 - External ID: ZINC00163343

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID 5185757 - External ID: 4733582
   ZINC ( 1 )
SID 12038609 - External ID: ZINC00163343

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 182660 - External ID: 056882521
     

2D

3D
Compound ID42026
Molecular Weight219.06462 [g/mol]
Molecular FormulaC9H8Cl2O2
XLogP33.8
H-Bond Donor0
H-Bond Acceptor2


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